2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol

C16H20OS — CID 21429458

IUPAC2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol
SMILESCC(CS)COC(C)c1ccc2ccccc2c1
InChIInChI=1S/C16H20OS/c1-12(11-18)10-17-13(2)15-8-7-14-5-3-4-6-16(14)9-15/h3-9,12-13,18H,10-11H2,1-2H3
InChIKeyPNLNFKGYCHXGBS-UHFFFAOYSA-N
MW260.40 g/mol
LogP4.48
Rot. Bonds5

About 2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol

2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol (PubChem CID 21429458) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol.

Molecular Properties

Compound Name2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol
PubChem CID21429458
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol
SMILESCC(CS)COC(C)c1ccc2ccccc2c1
InChIInChI=1S/C16H20OS/c1-12(11-18)10-17-13(2)15-8-7-14-5-3-4-6-16(14)9-15/h3-9,12-13,18H,10-11H2,1-2H3
InChIKeyPNLNFKGYCHXGBS-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-2-ylethanethiol
CID 11672816
ethane;2-propan-2-ylnaphthalene
CID 142226111
2-(2-methoxy-1-naphthalen-2-ylethyl)naphthalene
CID 3646227
2-propan-2-ylpentacene
CID 153380535
2-butan-2-yloxy-1-naphthalen-2-ylethanamine
CID 54944139
amino(naphthalen-2-yl)methanethiol
CID 116939563
1-naphthalen-2-ylethanamine
CID 3857145
2-(4-methylpentan-2-yloxy)-1-naphthalen-2-ylethanamine
CID 43105278
dimethylamino(naphthalen-2-yl)methanethiol
CID 116909499
2-(4-ethoxypentan-2-yl)naphthalene
CID 129253076
2-ethoxy-1-naphthalen-2-ylpropan-1-amine
CID 64541977
2-methyl-1-naphthalen-2-ylbutan-1-amine
CID 63718165

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol?
The IUPAC name of 2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol (CID 21429458) is 2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol.
What is the SMILES notation for 2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol?
The canonical SMILES for 2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol is CC(CS)COC(C)c1ccc2ccccc2c1.
What is the InChIKey of 2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol?
The InChIKey is PNLNFKGYCHXGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS/c1-12(11-18)10-17-13(2)15-8-7-14-5-3-4-6-16(14)9-15/h3-9,12-13,18H,10-11H2,1-2H3.
What are the key properties of 2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol?
2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol has a molecular weight of 260.40 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-naphthalen-2-ylethoxy)propane-1-thiol is sourced from PubChem (CID 21429458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).